Dear,
I still want to run the third part MD simulation by vasp MLFF to accelerate the calculation. I am glad to see you provide lammps interface to establish the communication. I try to use it, but I am not successful ideally to train the liquid system (maybe the solid is better)
Using the same MLFF after refit, I compared the results of vasp fast model ( ML_MODE=run) and lammps, I found that the fast model is good and the trajectory structures keep chemical bonding (figure 1) ,but the lammps structures show the bond broken and non-chemical meaning bonding at short time (figure 2), moreover, the running speed is very slower than the fast model.
The lammps can not produce the right structures using vasp MLFF as the fast model
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The lammps can not produce the right structures using vasp MLFF as the fast model
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